N-(3-(4-((2-fluoroethyl)carbamoyl)phenoxy)-5-(4-fluorophenoxy)phenyl)-4-hydroxy-4-isobutylpiperidine-1-carboxamide

ID: ALA4542538

Chembl Id: CHEMBL4542538

PubChem CID: 155317243

Max Phase: Preclinical

Molecular Formula: C31H35F2N3O5

Molecular Weight: 567.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NCCF)cc3)c2)CC1

Standard InChI:  InChI=1S/C31H35F2N3O5/c1-21(2)20-31(39)11-15-36(16-12-31)30(38)35-24-17-27(19-28(18-24)41-26-9-5-23(33)6-10-26)40-25-7-3-22(4-8-25)29(37)34-14-13-32/h3-10,17-19,21,39H,11-16,20H2,1-2H3,(H,34,37)(H,35,38)

Standard InChI Key:  WQVFXJKAPFUWNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542538

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 567.63

Molecular Weight (Monoisotopic): 567.2545

AlogP: 6.51

#Rotatable Bonds: 10

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -0.99

References

1. Luo Z, Liu H, Klein RS, Tu Z..  (2019)  Design, synthesis, and in vitro bioactivity evaluation of fluorine-containing analogues for sphingosine-1-phosphate 2 receptor.,  27  (16): [PMID:31279524] [10.1016/j.bmc.2019.06.047]

Source

Source(1):

• Scientific Literature